N-[3-(4-methoxyphenyl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 793105
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H29N3O3/c1-28-20-11-4-16(5-12-20)3-2-14-23-22(27)17-6-13-21(24-15-17)25-18-7-9-19(26)10-8-18/h4-6,11-13,15,18-19,26H,2-3,7-10,14H2,1H3,(H,23,27)(H,24,25)/t18-,19-
• InChIKey: FMXGEMVISCYEIB-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• 别名: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.543396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4864807
• LogD (pH = 7.4): 2.6078994
• Log P: 2.609709
• 摩尔折射率: 111.499 cm^3
• 极化性: 41.97894 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.55
• LOG S: -5.03
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 8